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dft_inputs [2016/12/08 09:23]
krejcio
dft_inputs [2017/01/26 14:58] (current)
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 == Fireball == == Fireball ==
  
-fireball.in for creation of an fftpot.xsf file with Hartree potential with using a McWEDA functional should look like:+__fireball.in__ for creation of an __fftpot.xsf__ file with Hartree potential with using a McWEDA functional should look like:
  
   &OPTION   &OPTION
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   &END   &END
  
-fireball.in file for calculations with XC on a grid computations:​+__fireball.in__ file for calculations with XC on a grid computations:​
  
   &OPTION   &OPTION
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   kptpreference = '​samplek.kpts'​   kptpreference = '​samplek.kpts'​
   nstepf ​    = 1   nstepf ​    = 1
-  icluster ​  = 0      ! 0 for PBC / 1 for cluster calculation+  icluster ​  = 0
   itdse      = 0   itdse      = 0
   iqout      = 1   iqout      = 1
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 [[http://​www.vasp.at/​]] [[http://​www.vasp.at/​]]
  
-LOCPOT ​file containing the Hartree potential is produced during standart VASP run. One just have to care about a dipole correction (if necessary). The LOCPOT ​file has to be convert into an *.xsf file, eg. via [[http://​theory.chm.tu-dresden.de/​~jk/​software.html]]+__LOCPOT__ ​file containing the Hartree potential is produced during standart ​//VASP// run. One just have to care about a dipole correction (if necessary). The __LOCPOT__ ​file has to be convert into an *.xsf file, eg. via [[http://​theory.chm.tu-dresden.de/​~jk/​software.html]]
  
 == FHI-AIMS == == FHI-AIMS ==
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 [[http://​aimsclub.fhi-berlin.mpg.de/​]] [[http://​aimsclub.fhi-berlin.mpg.de/​]]
  
-Add following sequention into you control.in+Add following sequention into your __control.in__ file:
  
   output cube hartree_potential   output cube hartree_potential
     cube origin lx ly lz     cube origin lx ly lz
  
-where lx, ly & lz are shifting the output cube file so the written grid would be at the beginning of the Cartesian system. PPM can now read geometry from a cube file created by FHI-AIMS and shift it according to the shift of the cube cell; however for good run of the PPM calculation at least lz has to be properly specified. l = length of lattice vector / 2 - 0.05; But proper shift is used only, when the lattice vector follows some Cartesian direction.+where lx, ly & lz are shifting the output cube file so the written grid would be at the beginning of the Cartesian system. PPM can now read geometry from a cube file created by //FHI-AIMS// and shift it according to the shift of the cube cell; however for good run of the PPM calculation at least lz has to be properly specified. l = length of lattice vector / 2 - 0.05; But proper shift is used only, when the lattice vector follows some Cartesian direction.
  
dft_inputs.1481185388.txt.gz ยท Last modified: 2016/12/08 09:23 (external edit)